1-chloro-2-(2-nitroprop-1-en-1-yl)benzene

• ChemBase ID: 85438
• Molecular Formular: C9H8ClNO2
• Molecular Mass: 197.61832
• Monoisotopic Mass: 197.02435618
• SMILES: [N+](=O)(/C(=C/c1ccccc1Cl)/C)[O-]
• Canonical SMILES: [O-][N+](=O)/C(=C/c1ccccc1Cl)/C
• InChI: InChI=1S/C9H8ClNO2/c1-7(11(12)13)6-8-4-2-3-5-9(8)10/h2-6H,1H3
• InChIKey: FCXHCITVQOIVMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-2-(2-nitroprop-1-en-1-yl)benzene
• IUPAC Traditional name: 1-chloro-2-(2-nitroprop-1-en-1-yl)benzene
• Synonyms: 1-chloro-2-(2-nitroprop-1-enyl)benzene

Database IDs

• CAS Number: 18982-43-9
• MDL Number: MFCD00052388
• PubChem SID: 162072554
• PubChem CID: 5841110

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8037322
• LogD (pH = 7.4): 2.8037322
• Log P: 2.8037322
• Molar Refractivity: 52.6722 cm^3
• Polarizability: 19.47912 Å^3
• Polar Surface Area: 45.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true